2-(oxiran-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 85247
• 分子式: C11H9NO3
• 平均质量: 203.19406
• 单一同位素质量: 203.05824315
• SMILES: N1(C(=O)c2ccccc2C1=O)CC1OC1
• Canonical SMILES: O=C1N(CC2OC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2
• InChIKey: DUILGEYLVHGSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxiran-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: N-(2,3-epoxypropyl)phthalimide
• 别名: N-环氧丙基邻苯二甲酰亚胺; N-(2,3-环氧丙基)邻苯二甲酰亚胺; 2-Amino-2-deoxy-D-gluconic Acid; D-Glucosamic Acid; Glucosaminic acid; NSC 37779; NSC 404265; D-Glucosaminic Acid; 2-(Oxiran-2-ylmethyl)isoindoline-1,3-dione; N-Glycidylphthalimide; N-(2,3-Epoxypropyl)phthalimide; 2-(oxiran-2-ylmethyl)-1H-isoindole-1,3(2H)-dione; 2-(2-Oxiranylmethyl)-1H-isoindole-1,3(2H)-dione; N-(2,3-Epoxypropyl)phthalimide; 2,3-Epoxypropylphthalimide; 2-(Phthalimidomethyl)oxirane; NSC 7244; N-Glycidyl Phthalimide

登记号

• CAS号: 3646-68-2; 5455-98-1
• EC号: 226-710-2
• MDL号: MFCD00005896
• Beilstein号: 171277
• PubChem SID: 24868838; 162072363; 24883316
• PubChem CID: 21601

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75836575
• LogD (pH = 7.4): 0.75836575
• Log P: 0.75836575
• 摩尔折射率: 52.9562 cm^3
• 极化性: 19.67128 Å^3
• 极化表面积: 49.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol; Water
• 外观: White Solid; White to Off-White Solid
• 熔点: >200°C (dec.); 92-98 °C(lit.); 98 - 100°C
• 疏水性(logP): 0.958

安全信息

• 保存条件: Refrigerator
• RTECS编号: TI4950000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 41
• 安全公开号: 26-39
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0%; ≥95.0% (GC); 90%; 95%
• Empirical Formula (Hill Notation): C11H9NO3

详细说明

Sigma Aldrich - 644110

包装
10 g in glass bottle

Toronto Research Chemicals - G523000

A useful starting material for the synthesis of aldonic acids containing a free carboxyl group and having all hydroxyl functions esterified with a simple carboxylic acid are well established deriviatives.

Toronto Research Chemicals - G615995

Reagent used for the simultaneous preparation of a primary amine and secondary alcohol.

参考文献

• Major, R.T., et al.: J.A.C.S., 58, 2474 (1936)
• Hurd, C.D., et al.: J.A.C.S., 60, 235 (1936)
• Wolfrom, M., et al.: J.A.C.S., 61, 574 (1939)
• Carruthers, N., et al.: Bioorg. Med. Chem. Lett., 8, 3059 (1998)
• Nasreen, A., et al.: Res. J. Chem. Environ., 4, 63 (1998)